N-cyclopropyl-1-[1-(2-methoxybenzoyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 505157
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C(=O)(c1c(OC)cccc1)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C22H31N3O3/c1-28-20-7-3-2-6-19(20)22(27)24-13-10-18(11-14-24)25-12-4-5-16(15-25)21(26)23-17-8-9-17/h2-3,6-7,16-18H,4-5,8-15H2,1H3,(H,23,26)
• InChIKey: RKFSLXVLHXQIRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(2-methoxybenzoyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(2-methoxybenzoyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(2-methoxybenzoyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.583607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1076114
• LogD (pH = 7.4): -0.7520394
• Log P: 1.2516892
• 摩尔折射率: 109.0021 cm^3
• 极化性: 42.015015 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.81
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5